Compound Detail

CHEMBL14201

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COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL14201
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKQGKWNKNGLJIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.3

MW (Da)

0.71

ALogP

HBA

HBD

142.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.59

IC50 1 meas. best 4.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Ki	8.59	8.59	2.6	3
Dihydrofolate reductase CHEMBL2363	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	2.6	nM	8.59	Binding affinity for Escherichia coli Dihydrofolate reductase	6754932
Dihydrofolate reductase	Ki	=	2.6	nM	8.59	Binding affinity against Dihydrofolate reductase of Escherichia coli	3973902
Dihydrofolate reductase	Ki	=	2.57	nM	8.59	Inhibition constant against binding of Escherichia coli dihydrofolate reductase	3290487
Dihydrofolate reductase	IC50	=	70000.0	nM	4.16	Binding affinity against Dihydrofolate reductase of rat liver	3973902

PubMed	DOI	Target Context	# Activities
3973902	10.1021/jm00381a008	Dihydrofolate reductase	3
6754932	10.1021/jm00352a002	ADMET	1
6754932	10.1021/jm00352a002	Dihydrofolate reductase	1
3973902	10.1021/jm00381a008	Staphylococcus aureus	1
3973902	10.1021/jm00381a008	Escherichia coli	1
3973902	10.1021/jm00381a008	NON-PROTEIN TARGET	1
3973902	10.1021/jm00381a008	Proteus vulgaris	1
3290487	10.1021/jm00402a025	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine